[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate

C15H15F3N4O2 — CID 51852040

IUPAC[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(/N)Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C15H15F3N4O2/c1-9-3-5-11(6-4-9)14(23)24-21-13(19)8-22-10(2)7-12(20-22)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeyUFPGYONANBPZBU-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.65
Rot. Bonds4

About [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate

[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate (PubChem CID 51852040) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate
PubChem CID51852040
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(/N)Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C15H15F3N4O2/c1-9-3-5-11(6-4-9)14(23)24-21-13(19)8-22-10(2)7-12(20-22)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeyUFPGYONANBPZBU-UHFFFAOYSA-N
XLogP2.65
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate with MolForge

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Related Compounds

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CID 2809245
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CID 2819219
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CID 5714493
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CID 71807748
CID 71807748
CID 71808021
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CID 97245743
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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate?
The IUPAC name of [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate (CID 51852040) is [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C(/N)Cn2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate?
The InChIKey is UFPGYONANBPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9-3-5-11(6-4-9)14(23)24-21-13(19)8-22-10(2)7-12(20-22)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,21).
What are the key properties of [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate?
[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate has a molecular weight of 340.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 51852040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).